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Casrn : 135027-58-6

MolName : (1R,3S,4R,6R)-4,5,6-Trihydroxycyclohexane-1,2,3-triyl tris[dihydrogen (phosphate)]--ammonia (1/1)

MolecularFormula : C6H15O15P3.H3N

Smiles : OC([C@H]([C@H](C([C@H]1OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)O)[C@H]1O.N

InChI : InChI=1S/C6H15O15P3.H3N/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15;/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18);1H3/t1?,2-,3+,4+,5-,6?;

InChIK : MWPGDKRESDTMSH-MRQOJFBOSA-N

CanonicalSyTyLFy : 79d632079cb575b3

TotalMolweight : 437.123

Molweight : 420.092

MonoisotopicMass : 419.962386

CLogP : -12.792

CLogS : 4.984

H Acceptors : 15

H Donors : 9

TotalSurfaceArea : 233.46

Relative PSA : 0.85222

PolarSurfaceArea : 290.4

Druglikeness : -19.04

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.375

Molecula Flexibility : 0.53892

Molecular Complexity : 0.86255

Fragments : 2

Non HAtoms : 24

NonCHAtoms : 18

Electronegative Atoms : 18

StereoCenters : 6

Rotatable Bond : 6

Rings Closures : 1

Small Rings : 1

Sp3Atoms : 21

Symmetricatoms : 3

AcidicOxygens : 6

StereoCon : unknown chirality